data_5592 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5592 _Entry.Title ; Backbone resonance assignments for the human GMEB-1 SAND domain ; _Entry.Type . _Entry.Version_type update _Entry.Submission_date 2002-11-18 _Entry.Accession_date 2002-11-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Matthew Bottomley . J. . 5592 2 Michael Sattler . . . 5592 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5592 coupling_constants 1 5592 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 192 5592 '13C chemical shifts' 270 5592 '15N chemical shifts' 92 5592 'coupling constants' 33 5592 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-03-19 . update author 'addition of PDB code' 5592 2 . . 2003-03-18 . original author 'original release' 5592 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5592 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: 1H, 13C and 15N resonance assignments of the SAND domains from glucocorticoid modulatory element binding proteins-1 and -2 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 25 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 259 _Citation.Page_last 260 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Matthew Bottomley . J. . 5592 1 2 Michael Sattler . . . 5592 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SAND domain' 5592 1 GMEB1 5592 1 'KDWK motif' 5592 1 'transcriptional regulation' 5592 1 'glucocorticoid response' 5592 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_GMEB1_SAND _Assembly.Sf_category assembly _Assembly.Sf_framecode system_GMEB1_SAND _Assembly.Entry_ID 5592 _Assembly.ID 1 _Assembly.Name 'human GMEB1 extended SAND domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'other bound and free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5592 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Human GMEB1 extended SAND domain' 1 $GMEB1_SAND . . . native . . . . . 5592 1 2 'ZINC (II) ION' 2 $ZN . . . native . . . . . 5592 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 28 28 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5592 1 2 coordination single . 1 . 1 CYS 89 89 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5592 1 3 coordination single . 1 . 1 CYS 93 93 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5592 1 4 coordination single . 1 . 1 HIS 85 85 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5592 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1OQJ . . . . . ; It should be noted that the x-ray crystal structure of the same protein has been determined to 1.55A and will be published elsewhere. When coordinates have been deposited, we would like to add the reference to the PDB file to this deposition. ; 5592 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'human GMEB1 extended SAND domain' system 5592 1 'GMEB1 SAND' abbreviation 5592 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'DNA-binding domain' 5592 1 'zinc-binding domain' 5592 1 'Interacts with glucocorticoid receptor' 5592 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GMEB1_SAND _Entity.Sf_category entity _Entity.Sf_framecode GMEB1_SAND _Entity.Entry_ID 5592 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'SAND domain from human GMEB1 protein' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMEDMEIAYPITCGESKAI LLWKKFVCPGINVKCVKFND QLISPKHFVHLAGKSTLKDW KRAIRLGGIMLRKMMDSGQI DFYQHDKVCSNTCRSTK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 97 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'other bound and free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11022 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; There is a tripeptide N-terminal tag (GAM) followed by 94 residues of the human GMEB1 protein, residues Glu 89 to Lys 182. Theoretical pI=9.35. The protein sequence given should be numbered according to its occurrence in the wild-type protein. Thus the first residue (G) should be numbered 86, and the last residue (K) 182. Nevertheless, it should be noted that the first three residues (GAM) are derived from an N-terminal tag. ; _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . SWISS-PROT Q9JL60 . 'Glucocorticoid modulatory element-binding protein 1 (GMEB-1)' . . . . . 96.91 562 98.94 100.00 2.37e-53 . . . . 5592 1 . . SWISS-PROT Q9Y692 . 'Glucocorticoid modulatory element-binding protein 1 (GMEB-1) (Parvovirus initiation factor p96) (PIF p96) (DNA-binding protein p96PIF)' . . . . . 98.97 573 98.96 98.96 9.23e-54 . . . . 5592 1 . . REF NP_077808 . 'glucocorticoid modulatory element binding protein 1 isoform 2 [Homo sapiens]' . . . . . 98.97 563 98.96 98.96 9.23e-54 . . . . 5592 1 . . SWISS-PROT Q2HJ87 . 'Glucocorticoid modulatory element-binding protein 1 (GMEB-1)' . . . . . 98.97 563 98.96 98.96 9.23e-54 . . . . 5592 1 . . REF NP_006573 . 'glucocorticoid modulatory element binding protein 1 isoform 1 [Homo sapiens]' . . . . . 98.97 573 98.96 98.96 9.23e-54 . . . . 5592 1 . . REF NP_064669 . 'glucocorticoid modulatory element binding protein 1 [Mus musculus]' . . . . . 96.91 562 98.94 100.00 2.37e-53 . . . . 5592 1 . . REF NP_001039940 . 'glucocorticoid modulatory element binding protein 1 [Bos taurus]' . . . . . 98.97 563 98.96 98.96 9.23e-54 . . . . 5592 1 . . REF NP_001116464 . 'glucocorticoid modulatory element binding protein 1 [Mus musculus]' . . . . . 96.91 562 98.94 100.00 2.37e-53 . . . . 5592 1 . . GenBank AAG01189 . 'glucocorticoid modulatory element binding protein 1 [Homo sapiens]' . . . . . 98.97 563 98.96 98.96 9.23e-54 . . . . 5592 1 . . GenBank AAH01473 . 'Glucocorticoid modulatory element binding protein 1 [Homo sapiens]' . . . . . 98.97 563 98.96 98.96 9.23e-54 . . . . 5592 1 . . GenBank AAD51352 . 'DNA binding protein p96PIF [Homo sapiens]' . . . . . 98.97 563 98.96 98.96 9.23e-54 . . . . 5592 1 . . GenBank AAF72874 . 'glucocorticoid modulatory element binding protein 1; GMEB-1 [Mus musculus]' . . . . . 96.91 562 98.94 100.00 2.37e-53 . . . . 5592 1 . . EMBL CAM14478 . 'glucocorticoid modulatory element binding protein 1 [Mus musculus]' . . . . . 96.91 562 98.94 100.00 2.37e-53 . . . . 5592 1 . . GenBank AAD39355 . 'glucocorticoid modulatory element binding protein-1 [Homo sapiens]' . . . . . 98.97 573 98.96 98.96 9.23e-54 . . . . 5592 1 . . EMBL CAH72427 . 'glucocorticoid modulatory element binding protein 1 [Homo sapiens]' . . . . . 98.97 573 98.96 98.96 9.23e-54 . . . . 5592 1 . . EMBL CAH72428 . 'glucocorticoid modulatory element binding protein 1 [Homo sapiens]' . . . . . 98.97 563 98.96 98.96 9.23e-54 . . . . 5592 1 . . DBJ BAG37824 . 'unnamed protein product [Homo sapiens]' . . . . . 98.97 563 98.96 98.96 9.23e-54 . . . . 5592 1 . . EMBL CAH72426 . 'glucocorticoid modulatory element binding protein 1 [Homo sapiens]' . . . . . 98.97 360 98.96 98.96 9.23e-54 . . . . 5592 1 . . DBJ BAE22107 . 'unnamed protein product [Mus musculus]' . . . . . 96.91 563 98.94 100.00 2.37e-53 . . . . 5592 1 . . DBJ BAG37635 . 'unnamed protein product [Homo sapiens]' . . . . . 98.97 573 98.96 98.96 9.23e-54 . . . . 5592 1 . . PDB 1OQJ . 'Crystal Structure Of The Sand Domain From Glucocorticoid Modulatory Element Binding Protein-1 (Gmeb1)' . . . . . 100.00 97 100.00 100.00 2.31e-51 . . . . 5592 1 . . DBJ BAA91410 . 'unnamed protein product [Homo sapiens]' . . . . . 98.97 563 98.96 98.96 9.23e-54 . . . . 5592 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'SAND domain from human GMEB1 protein' common 5592 1 'GMEB1 SAND' abbreviation 5592 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 86 GLY . 5592 1 2 87 ALA . 5592 1 3 88 MET . 5592 1 4 89 GLU . 5592 1 5 90 ASP . 5592 1 6 91 MET . 5592 1 7 92 GLU . 5592 1 8 93 ILE . 5592 1 9 94 ALA . 5592 1 10 95 TYR . 5592 1 11 96 PRO . 5592 1 12 97 ILE . 5592 1 13 98 THR . 5592 1 14 99 CYS . 5592 1 15 100 GLY . 5592 1 16 101 GLU . 5592 1 17 102 SER . 5592 1 18 103 LYS . 5592 1 19 104 ALA . 5592 1 20 105 ILE . 5592 1 21 106 LEU . 5592 1 22 107 LEU . 5592 1 23 108 TRP . 5592 1 24 109 LYS . 5592 1 25 110 LYS . 5592 1 26 111 PHE . 5592 1 27 112 VAL . 5592 1 28 113 CYS . 5592 1 29 114 PRO . 5592 1 30 115 GLY . 5592 1 31 116 ILE . 5592 1 32 117 ASN . 5592 1 33 118 VAL . 5592 1 34 119 LYS . 5592 1 35 120 CYS . 5592 1 36 121 VAL . 5592 1 37 122 LYS . 5592 1 38 123 PHE . 5592 1 39 124 ASN . 5592 1 40 125 ASP . 5592 1 41 126 GLN . 5592 1 42 127 LEU . 5592 1 43 128 ILE . 5592 1 44 129 SER . 5592 1 45 130 PRO . 5592 1 46 131 LYS . 5592 1 47 132 HIS . 5592 1 48 133 PHE . 5592 1 49 134 VAL . 5592 1 50 135 HIS . 5592 1 51 136 LEU . 5592 1 52 137 ALA . 5592 1 53 138 GLY . 5592 1 54 139 LYS . 5592 1 55 140 SER . 5592 1 56 141 THR . 5592 1 57 142 LEU . 5592 1 58 143 LYS . 5592 1 59 144 ASP . 5592 1 60 145 TRP . 5592 1 61 146 LYS . 5592 1 62 147 ARG . 5592 1 63 148 ALA . 5592 1 64 149 ILE . 5592 1 65 150 ARG . 5592 1 66 151 LEU . 5592 1 67 152 GLY . 5592 1 68 153 GLY . 5592 1 69 154 ILE . 5592 1 70 155 MET . 5592 1 71 156 LEU . 5592 1 72 157 ARG . 5592 1 73 158 LYS . 5592 1 74 159 MET . 5592 1 75 160 MET . 5592 1 76 161 ASP . 5592 1 77 162 SER . 5592 1 78 163 GLY . 5592 1 79 164 GLN . 5592 1 80 165 ILE . 5592 1 81 166 ASP . 5592 1 82 167 PHE . 5592 1 83 168 TYR . 5592 1 84 169 GLN . 5592 1 85 170 HIS . 5592 1 86 171 ASP . 5592 1 87 172 LYS . 5592 1 88 173 VAL . 5592 1 89 174 CYS . 5592 1 90 175 SER . 5592 1 91 176 ASN . 5592 1 92 177 THR . 5592 1 93 178 CYS . 5592 1 94 179 ARG . 5592 1 95 180 SER . 5592 1 96 181 THR . 5592 1 97 182 LYS . 5592 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 5592 1 . ALA 2 2 5592 1 . MET 3 3 5592 1 . GLU 4 4 5592 1 . ASP 5 5 5592 1 . MET 6 6 5592 1 . GLU 7 7 5592 1 . ILE 8 8 5592 1 . ALA 9 9 5592 1 . TYR 10 10 5592 1 . PRO 11 11 5592 1 . ILE 12 12 5592 1 . THR 13 13 5592 1 . CYS 14 14 5592 1 . GLY 15 15 5592 1 . GLU 16 16 5592 1 . SER 17 17 5592 1 . LYS 18 18 5592 1 . ALA 19 19 5592 1 . ILE 20 20 5592 1 . LEU 21 21 5592 1 . LEU 22 22 5592 1 . TRP 23 23 5592 1 . LYS 24 24 5592 1 . LYS 25 25 5592 1 . PHE 26 26 5592 1 . VAL 27 27 5592 1 . CYS 28 28 5592 1 . PRO 29 29 5592 1 . GLY 30 30 5592 1 . ILE 31 31 5592 1 . ASN 32 32 5592 1 . VAL 33 33 5592 1 . LYS 34 34 5592 1 . CYS 35 35 5592 1 . VAL 36 36 5592 1 . LYS 37 37 5592 1 . PHE 38 38 5592 1 . ASN 39 39 5592 1 . ASP 40 40 5592 1 . GLN 41 41 5592 1 . LEU 42 42 5592 1 . ILE 43 43 5592 1 . SER 44 44 5592 1 . PRO 45 45 5592 1 . LYS 46 46 5592 1 . HIS 47 47 5592 1 . PHE 48 48 5592 1 . VAL 49 49 5592 1 . HIS 50 50 5592 1 . LEU 51 51 5592 1 . ALA 52 52 5592 1 . GLY 53 53 5592 1 . LYS 54 54 5592 1 . SER 55 55 5592 1 . THR 56 56 5592 1 . LEU 57 57 5592 1 . LYS 58 58 5592 1 . ASP 59 59 5592 1 . TRP 60 60 5592 1 . LYS 61 61 5592 1 . ARG 62 62 5592 1 . ALA 63 63 5592 1 . ILE 64 64 5592 1 . ARG 65 65 5592 1 . LEU 66 66 5592 1 . GLY 67 67 5592 1 . GLY 68 68 5592 1 . ILE 69 69 5592 1 . MET 70 70 5592 1 . LEU 71 71 5592 1 . ARG 72 72 5592 1 . LYS 73 73 5592 1 . MET 74 74 5592 1 . MET 75 75 5592 1 . ASP 76 76 5592 1 . SER 77 77 5592 1 . GLY 78 78 5592 1 . GLN 79 79 5592 1 . ILE 80 80 5592 1 . ASP 81 81 5592 1 . PHE 82 82 5592 1 . TYR 83 83 5592 1 . GLN 84 84 5592 1 . HIS 85 85 5592 1 . ASP 86 86 5592 1 . LYS 87 87 5592 1 . VAL 88 88 5592 1 . CYS 89 89 5592 1 . SER 90 90 5592 1 . ASN 91 91 5592 1 . THR 92 92 5592 1 . CYS 93 93 5592 1 . ARG 94 94 5592 1 . SER 95 95 5592 1 . THR 96 96 5592 1 . LYS 97 97 5592 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5592 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 5592 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5592 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $GMEB1_SAND . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5592 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5592 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $GMEB1_SAND . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 DE3 . . . . . . . . . . . plasmid . . 'Modified pET-24d' . . . ; Protein was expressed from an in-house modified pET-24d vector (originally supplied by NOVAGEN) in E. coli induced with IPTG at 23 degrees C for 12 hours. ; . . 5592 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 5592 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-12-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 2 09:48:05 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Zn+2] SMILES ACDLabs 10.04 5592 ZN InChI=1/Zn/q+2 InChI InChI 1.02b 5592 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 5592 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5592 ZN [Zn++] SMILES CACTVS 3.341 5592 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5592 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5592 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 5592 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5592 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5592 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5592 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SAND domain from human GMEB1 protein' '[U-98% 15N]' . . 1 $GMEB1_SAND . . 1.0 0.8 1.2 mM . . . . 5592 1 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 5592 1 3 NaCl . . . . . . . 0.2 . . M . . . . 5592 1 4 DTT . . . . . . . 3 . . mM . . . . 5592 1 5 H2O . . . . . . . 90 . . % . . . . 5592 1 6 D2O . . . . . . . 10 . . % . . . . 5592 1 stop_ save_ save_Sample_2 _Sample.Sf_category sample _Sample.Sf_framecode Sample_2 _Sample.Entry_ID 5592 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SAND domain from human GMEB1 protein' '[U-98% 13C; U-98% 15N]' . . 1 $GMEB1_SAND . . 1.0 0.8 1.2 mM . . . . 5592 2 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 5592 2 3 NaCl . . . . . . . 0.2 . . M . . . . 5592 2 4 DTT . . . . . . . 3 . . mM . . . . 5592 2 5 H2O . . . . . . . 90 . . % . . . . 5592 2 6 D2O . . . . . . . 10 . . % . . . . 5592 2 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5592 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; Samples were also stored under either nitrogen or argon gas in order to limit oxidation of the numerous Cys residues (important in zinc-binding). ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.2 pH 5592 1 temperature 300 1.0 K 5592 1 'ionic strength' 0.22 0.02 M 5592 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 5592 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 5592 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5592 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 5592 1 2 spectrometer_2 Bruker DRX . 600 . . . 5592 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5592 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5592 1 2 '3D HNCO' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5592 1 3 '3D HNCA' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5592 1 4 '3D HNHA' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5592 1 5 '3D CBCANH' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5592 1 6 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5592 1 7 '3D 1H-1H-15N NOESY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5592 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5592 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5592 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5592 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D HNCA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5592 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5592 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D CBCANH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5592 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5592 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 1H-1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5592 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.0 internal direct 1.0 internal . . 1 $entry_citation . . 1 $entry_citation 5592 1 N 15 TSP 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 external . . 1 $entry_citation . . 1 $entry_citation 5592 1 C 13 TSP 'methyl protons' . . . . ppm 0.0 external indirect 0.251449530 external . . 1 $entry_citation . . 1 $entry_citation 5592 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_CSR_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CSR_1 _Assigned_chem_shift_list.Entry_ID 5592 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; The first three N-terminal residues, GAM, were not derived from GMEB1 but from the linker resulting from cleavage of the N-terminal Histag. Signals for some residues, mostly occuring in flexible loops or solvent-exposed regions, were not observed in the NMR spectra and so no chemical shift information is given for these residues. ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $Sample_1 . 5592 1 . . 2 $Sample_2 . 5592 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY H H 1 7.261 0.02 . 1 . . . . 86 . . . 5592 1 2 . 1 1 1 1 GLY N N 15 110.07 0.06 . 1 . . . . 86 . . . 5592 1 3 . 1 1 1 1 GLY CA C 13 40.95 0.14 . 1 . . . . 86 . . . 5592 1 4 . 1 1 1 1 GLY HA2 H 1 3.22 0.02 . 1 . . . . 86 . . . 5592 1 5 . 1 1 1 1 GLY C C 13 171.35 0.14 . 1 . . . . 86 . . . 5592 1 6 . 1 1 2 2 ALA H H 1 8.812 0.02 . 1 . . . . 87 . . . 5592 1 7 . 1 1 2 2 ALA N N 15 124.148 0.06 . 1 . . . . 87 . . . 5592 1 8 . 1 1 2 2 ALA CA C 13 50.95 0.14 . 1 . . . . 87 . . . 5592 1 9 . 1 1 2 2 ALA HA H 1 4.33 0.02 . 1 . . . . 87 . . . 5592 1 10 . 1 1 2 2 ALA C C 13 174.58 0.14 . 1 . . . . 87 . . . 5592 1 11 . 1 1 2 2 ALA CB C 13 16.96 0.14 . 1 . . . . 87 . . . 5592 1 12 . 1 1 3 3 MET H H 1 8.721 0.02 . 1 . . . . 88 . . . 5592 1 13 . 1 1 3 3 MET N N 15 118.663 0.06 . 1 . . . . 88 . . . 5592 1 14 . 1 1 3 3 MET CA C 13 54.14 0.14 . 1 . . . . 88 . . . 5592 1 15 . 1 1 3 3 MET HA H 1 4.37 0.02 . 1 . . . . 88 . . . 5592 1 16 . 1 1 3 3 MET C C 13 174.71 0.14 . 1 . . . . 88 . . . 5592 1 17 . 1 1 3 3 MET CB C 13 29.96 0.14 . 1 . . . . 88 . . . 5592 1 18 . 1 1 4 4 GLU H H 1 8.463 0.02 . 1 . . . . 89 . . . 5592 1 19 . 1 1 4 4 GLU N N 15 120.537 0.06 . 1 . . . . 89 . . . 5592 1 20 . 1 1 4 4 GLU CA C 13 55.4 0.14 . 1 . . . . 89 . . . 5592 1 21 . 1 1 4 4 GLU HA H 1 4.21 0.02 . 1 . . . . 89 . . . 5592 1 22 . 1 1 4 4 GLU C C 13 174.29 0.14 . 1 . . . . 89 . . . 5592 1 23 . 1 1 4 4 GLU CB C 13 27.33 0.14 . 1 . . . . 89 . . . 5592 1 24 . 1 1 5 5 ASP H H 1 8.234 0.02 . 1 . . . . 90 . . . 5592 1 25 . 1 1 5 5 ASP N N 15 119.961 0.06 . 1 . . . . 90 . . . 5592 1 26 . 1 1 5 5 ASP CA C 13 52.19 0.14 . 1 . . . . 90 . . . 5592 1 27 . 1 1 5 5 ASP HA H 1 4.57 0.02 . 1 . . . . 90 . . . 5592 1 28 . 1 1 5 5 ASP C C 13 173.79 0.14 . 1 . . . . 90 . . . 5592 1 29 . 1 1 5 5 ASP CB C 13 38.62 0.14 . 1 . . . . 90 . . . 5592 1 30 . 1 1 6 6 MET H H 1 7.895 0.02 . 1 . . . . 91 . . . 5592 1 31 . 1 1 6 6 MET N N 15 119.6 0.06 . 1 . . . . 91 . . . 5592 1 32 . 1 1 6 6 MET CA C 13 53.53 0.14 . 1 . . . . 91 . . . 5592 1 33 . 1 1 6 6 MET HA H 1 4.51 0.02 . 1 . . . . 91 . . . 5592 1 34 . 1 1 6 6 MET CB C 13 31.62 0.14 . 1 . . . . 91 . . . 5592 1 35 . 1 1 7 7 GLU HA H 1 4.3 0.02 . 1 . . . . 92 . . . 5592 1 36 . 1 1 7 7 GLU C C 13 177.84 0.14 . 1 . . . . 92 . . . 5592 1 37 . 1 1 8 8 ILE H H 1 8.775 0.02 . 1 . . . . 93 . . . 5592 1 38 . 1 1 8 8 ILE N N 15 122.804 0.06 . 1 . . . . 93 . . . 5592 1 39 . 1 1 8 8 ILE CA C 13 55.06 0.14 . 1 . . . . 93 . . . 5592 1 40 . 1 1 8 8 ILE HA H 1 4.41 0.02 . 1 . . . . 93 . . . 5592 1 41 . 1 1 8 8 ILE C C 13 175.63 0.14 . 1 . . . . 93 . . . 5592 1 42 . 1 1 8 8 ILE CB C 13 37.66 0.14 . 1 . . . . 93 . . . 5592 1 43 . 1 1 9 9 ALA H H 1 7.764 0.02 . 1 . . . . 94 . . . 5592 1 44 . 1 1 9 9 ALA N N 15 110.46 0.06 . 1 . . . . 94 . . . 5592 1 45 . 1 1 9 9 ALA CA C 13 40.67 0.14 . 1 . . . . 94 . . . 5592 1 46 . 1 1 9 9 ALA HA H 1 4.53 0.02 . 1 . . . . 94 . . . 5592 1 47 . 1 1 9 9 ALA CB C 13 23.84 0.14 . 1 . . . . 94 . . . 5592 1 48 . 1 1 10 10 TYR HA H 1 4.7 0.02 . 1 . . . . 95 . . . 5592 1 49 . 1 1 11 11 PRO CA C 13 60.69 0.14 . 1 . . . . 96 . . . 5592 1 50 . 1 1 11 11 PRO HA H 1 4.59 0.02 . 1 . . . . 96 . . . 5592 1 51 . 1 1 11 11 PRO C C 13 174.56 0.14 . 1 . . . . 96 . . . 5592 1 52 . 1 1 11 11 PRO CB C 13 29.2 0.14 . 1 . . . . 96 . . . 5592 1 53 . 1 1 12 12 ILE H H 1 8.678 0.02 . 1 . . . . 97 . . . 5592 1 54 . 1 1 12 12 ILE N N 15 117.913 0.06 . 1 . . . . 97 . . . 5592 1 55 . 1 1 12 12 ILE CA C 13 56.81 0.14 . 1 . . . . 97 . . . 5592 1 56 . 1 1 12 12 ILE HA H 1 5.63 0.02 . 1 . . . . 97 . . . 5592 1 57 . 1 1 12 12 ILE C C 13 173.4 0.14 . 1 . . . . 97 . . . 5592 1 58 . 1 1 12 12 ILE CB C 13 40.88 0.14 . 1 . . . . 97 . . . 5592 1 59 . 1 1 13 13 THR H H 1 9.357 0.02 . 1 . . . . 98 . . . 5592 1 60 . 1 1 13 13 THR N N 15 111.18 0.06 . 1 . . . . 98 . . . 5592 1 61 . 1 1 13 13 THR CA C 13 57.33 0.14 . 1 . . . . 98 . . . 5592 1 62 . 1 1 13 13 THR HA H 1 5.54 0.02 . 1 . . . . 98 . . . 5592 1 63 . 1 1 13 13 THR C C 13 171.8 0.14 . 1 . . . . 98 . . . 5592 1 64 . 1 1 13 13 THR CB C 13 70.56 0.14 . 1 . . . . 98 . . . 5592 1 65 . 1 1 14 14 CYS H H 1 8.278 0.02 . 1 . . . . 99 . . . 5592 1 66 . 1 1 14 14 CYS N N 15 120.343 0.06 . 1 . . . . 99 . . . 5592 1 67 . 1 1 14 14 CYS CA C 13 57.34 0.14 . 1 . . . . 99 . . . 5592 1 68 . 1 1 14 14 CYS HA H 1 4.45 0.02 . 1 . . . . 99 . . . 5592 1 69 . 1 1 14 14 CYS C C 13 174.13 0.14 . 1 . . . . 99 . . . 5592 1 70 . 1 1 14 14 CYS CB C 13 25.78 0.14 . 1 . . . . 99 . . . 5592 1 71 . 1 1 15 15 GLY H H 1 9.19 0.02 . 1 . . . . 100 . . . 5592 1 72 . 1 1 15 15 GLY N N 15 118.844 0.06 . 1 . . . . 100 . . . 5592 1 73 . 1 1 15 15 GLY CA C 13 44.97 0.14 . 1 . . . . 100 . . . 5592 1 74 . 1 1 15 15 GLY HA2 H 1 3.8 0.02 . 1 . . . . 100 . . . 5592 1 75 . 1 1 15 15 GLY HA3 H 1 4.0 0.02 . 1 . . . . 100 . . . 5592 1 76 . 1 1 15 15 GLY C C 13 169.81 0.14 . 1 . . . . 100 . . . 5592 1 77 . 1 1 16 16 GLU H H 1 8.984 0.02 . 1 . . . . 101 . . . 5592 1 78 . 1 1 16 16 GLU N N 15 127.07 0.06 . 1 . . . . 101 . . . 5592 1 79 . 1 1 16 16 GLU CA C 13 54.01 0.14 . 1 . . . . 101 . . . 5592 1 80 . 1 1 16 16 GLU HA H 1 4.45 0.02 . 1 . . . . 101 . . . 5592 1 81 . 1 1 16 16 GLU C C 13 174.31 0.14 . 1 . . . . 101 . . . 5592 1 82 . 1 1 16 16 GLU CB C 13 27.54 0.14 . 1 . . . . 101 . . . 5592 1 83 . 1 1 17 17 SER H H 1 8.483 0.02 . 1 . . . . 102 . . . 5592 1 84 . 1 1 17 17 SER N N 15 117.9 0.06 . 1 . . . . 102 . . . 5592 1 85 . 1 1 17 17 SER CA C 13 57.6 0.14 . 1 . . . . 102 . . . 5592 1 86 . 1 1 17 17 SER HA H 1 4.84 0.02 . 1 . . . . 102 . . . 5592 1 87 . 1 1 17 17 SER C C 13 170.5 0.14 . 1 . . . . 102 . . . 5592 1 88 . 1 1 17 17 SER CB C 13 62.46 0.14 . 1 . . . . 102 . . . 5592 1 89 . 1 1 18 18 LYS H H 1 9.0 0.02 . 1 . . . . 103 . . . 5592 1 90 . 1 1 18 18 LYS N N 15 124.38 0.06 . 1 . . . . 103 . . . 5592 1 91 . 1 1 18 18 LYS CA C 13 53.24 0.14 . 1 . . . . 103 . . . 5592 1 92 . 1 1 18 18 LYS HA H 1 5.21 0.02 . 1 . . . . 103 . . . 5592 1 93 . 1 1 18 18 LYS C C 13 172.21 0.14 . 1 . . . . 103 . . . 5592 1 94 . 1 1 18 18 LYS CB C 13 32.83 0.14 . 1 . . . . 103 . . . 5592 1 95 . 1 1 19 19 ALA H H 1 8.88 0.02 . 1 . . . . 104 . . . 5592 1 96 . 1 1 19 19 ALA N N 15 122.829 0.06 . 1 . . . . 104 . . . 5592 1 97 . 1 1 19 19 ALA CA C 13 48.59 0.14 . 1 . . . . 104 . . . 5592 1 98 . 1 1 19 19 ALA HA H 1 4.81 0.02 . 1 . . . . 104 . . . 5592 1 99 . 1 1 19 19 ALA C C 13 172.09 0.14 . 1 . . . . 104 . . . 5592 1 100 . 1 1 19 19 ALA CB C 13 21.46 0.14 . 1 . . . . 104 . . . 5592 1 101 . 1 1 20 20 ILE H H 1 7.772 0.02 . 1 . . . . 105 . . . 5592 1 102 . 1 1 20 20 ILE N N 15 116.492 0.06 . 1 . . . . 105 . . . 5592 1 103 . 1 1 20 20 ILE CA C 13 57.12 0.14 . 1 . . . . 105 . . . 5592 1 104 . 1 1 20 20 ILE HA H 1 4.93 0.02 . 1 . . . . 105 . . . 5592 1 105 . 1 1 20 20 ILE C C 13 171.6 0.14 . 1 . . . . 105 . . . 5592 1 106 . 1 1 20 20 ILE CB C 13 39.62 0.14 . 1 . . . . 105 . . . 5592 1 107 . 1 1 21 21 LEU H H 1 9.588 0.02 . 1 . . . . 106 . . . 5592 1 108 . 1 1 21 21 LEU N N 15 128.541 0.06 . 1 . . . . 106 . . . 5592 1 109 . 1 1 21 21 LEU CA C 13 51.63 0.14 . 1 . . . . 106 . . . 5592 1 110 . 1 1 21 21 LEU HA H 1 4.69 0.02 . 1 . . . . 106 . . . 5592 1 111 . 1 1 21 21 LEU C C 13 172.71 0.14 . 1 . . . . 106 . . . 5592 1 112 . 1 1 21 21 LEU CB C 13 42.49 0.14 . 1 . . . . 106 . . . 5592 1 113 . 1 1 22 22 LEU H H 1 9.052 0.02 . 1 . . . . 107 . . . 5592 1 114 . 1 1 22 22 LEU N N 15 129.332 0.06 . 1 . . . . 107 . . . 5592 1 115 . 1 1 22 22 LEU CA C 13 51.5 0.14 . 1 . . . . 107 . . . 5592 1 116 . 1 1 22 22 LEU HA H 1 4.62 0.02 . 1 . . . . 107 . . . 5592 1 117 . 1 1 22 22 LEU C C 13 172.2 0.14 . 1 . . . . 107 . . . 5592 1 118 . 1 1 22 22 LEU CB C 13 16.38 0.14 . 1 . . . . 107 . . . 5592 1 119 . 1 1 23 23 TRP H H 1 8.784 0.02 . 1 . . . . 108 . . . 5592 1 120 . 1 1 23 23 TRP N N 15 118.613 0.06 . 1 . . . . 108 . . . 5592 1 121 . 1 1 23 23 TRP CA C 13 53.52 0.14 . 1 . . . . 108 . . . 5592 1 122 . 1 1 23 23 TRP HA H 1 4.45 0.02 . 1 . . . . 108 . . . 5592 1 123 . 1 1 23 23 TRP C C 13 173.48 0.14 . 1 . . . . 108 . . . 5592 1 124 . 1 1 23 23 TRP CB C 13 24.08 0.14 . 1 . . . . 108 . . . 5592 1 125 . 1 1 23 23 TRP NE1 N 15 130.670 0.06 . 1 . . . . 108 . . . 5592 1 126 . 1 1 23 23 TRP HE1 H 1 11.074 0.02 . 1 . . . . 108 . . . 5592 1 127 . 1 1 24 24 LYS H H 1 8.569 0.02 . 1 . . . . 109 . . . 5592 1 128 . 1 1 24 24 LYS N N 15 121.678 0.06 . 1 . . . . 109 . . . 5592 1 129 . 1 1 24 24 LYS CA C 13 54.77 0.14 . 1 . . . . 109 . . . 5592 1 130 . 1 1 24 24 LYS HA H 1 4.24 0.02 . 1 . . . . 109 . . . 5592 1 131 . 1 1 24 24 LYS C C 13 173.29 0.14 . 1 . . . . 109 . . . 5592 1 132 . 1 1 24 24 LYS CB C 13 27.56 0.14 . 1 . . . . 109 . . . 5592 1 133 . 1 1 25 25 LYS H H 1 7.228 0.02 . 1 . . . . 110 . . . 5592 1 134 . 1 1 25 25 LYS N N 15 112.334 0.06 . 1 . . . . 110 . . . 5592 1 135 . 1 1 25 25 LYS CA C 13 52.69 0.14 . 1 . . . . 110 . . . 5592 1 136 . 1 1 25 25 LYS HA H 1 4.29 0.02 . 1 . . . . 110 . . . 5592 1 137 . 1 1 25 25 LYS C C 13 174.36 0.14 . 1 . . . . 110 . . . 5592 1 138 . 1 1 25 25 LYS CB C 13 31.53 0.14 . 1 . . . . 110 . . . 5592 1 139 . 1 1 26 26 PHE H H 1 8.083 0.02 . 1 . . . . 111 . . . 5592 1 140 . 1 1 26 26 PHE N N 15 126.756 0.06 . 1 . . . . 111 . . . 5592 1 141 . 1 1 26 26 PHE CA C 13 53.15 0.14 . 1 . . . . 111 . . . 5592 1 142 . 1 1 26 26 PHE HA H 1 4.9 0.02 . 1 . . . . 111 . . . 5592 1 143 . 1 1 26 26 PHE C C 13 170.22 0.14 . 1 . . . . 111 . . . 5592 1 144 . 1 1 26 26 PHE CB C 13 35.94 0.14 . 1 . . . . 111 . . . 5592 1 145 . 1 1 27 27 VAL H H 1 7.31 0.02 . 1 . . . . 112 . . . 5592 1 146 . 1 1 27 27 VAL N N 15 120.502 0.06 . 1 . . . . 112 . . . 5592 1 147 . 1 1 27 27 VAL CA C 13 57.42 0.14 . 1 . . . . 112 . . . 5592 1 148 . 1 1 27 27 VAL HA H 1 4.2 0.02 . 1 . . . . 112 . . . 5592 1 149 . 1 1 27 27 VAL C C 13 171.3 0.14 . 1 . . . . 112 . . . 5592 1 150 . 1 1 27 27 VAL CB C 13 31.36 0.14 . 1 . . . . 112 . . . 5592 1 151 . 1 1 28 28 CYS H H 1 8.785 0.02 . 1 . . . . 113 . . . 5592 1 152 . 1 1 28 28 CYS N N 15 126.78 0.06 . 1 . . . . 113 . . . 5592 1 153 . 1 1 28 28 CYS CA C 13 54.54 0.14 . 1 . . . . 113 . . . 5592 1 154 . 1 1 28 28 CYS HA H 1 4.74 0.02 . 1 . . . . 113 . . . 5592 1 155 . 1 1 28 28 CYS CB C 13 26.58 0.14 . 1 . . . . 113 . . . 5592 1 156 . 1 1 29 29 PRO CA C 13 62.65 0.14 . 1 . . . . 114 . . . 5592 1 157 . 1 1 29 29 PRO HA H 1 5.27 0.02 . 1 . . . . 114 . . . 5592 1 158 . 1 1 29 29 PRO C C 13 175.96 0.14 . 1 . . . . 114 . . . 5592 1 159 . 1 1 29 29 PRO CB C 13 30.22 0.14 . 1 . . . . 114 . . . 5592 1 160 . 1 1 30 30 GLY H H 1 9.108 0.02 . 1 . . . . 115 . . . 5592 1 161 . 1 1 30 30 GLY N N 15 118.357 0.06 . 1 . . . . 115 . . . 5592 1 162 . 1 1 30 30 GLY CA C 13 47.08 0.14 . 1 . . . . 115 . . . 5592 1 163 . 1 1 30 30 GLY HA2 H 1 3.24 0.02 . 1 . . . . 115 . . . 5592 1 164 . 1 1 30 30 GLY HA3 H 1 4.22 0.02 . 1 . . . . 115 . . . 5592 1 165 . 1 1 30 30 GLY C C 13 172.64 0.14 . 1 . . . . 115 . . . 5592 1 166 . 1 1 31 31 ILE H H 1 7.522 0.02 . 1 . . . . 116 . . . 5592 1 167 . 1 1 31 31 ILE N N 15 121.479 0.06 . 1 . . . . 116 . . . 5592 1 168 . 1 1 31 31 ILE CA C 13 62.13 0.14 . 1 . . . . 116 . . . 5592 1 169 . 1 1 31 31 ILE HA H 1 4.25 0.02 . 1 . . . . 116 . . . 5592 1 170 . 1 1 31 31 ILE C C 13 170.17 0.14 . 1 . . . . 116 . . . 5592 1 171 . 1 1 31 31 ILE CB C 13 36.41 0.14 . 1 . . . . 116 . . . 5592 1 172 . 1 1 32 32 ASN H H 1 7.776 0.02 . 1 . . . . 117 . . . 5592 1 173 . 1 1 32 32 ASN N N 15 114.57 0.06 . 1 . . . . 117 . . . 5592 1 174 . 1 1 32 32 ASN CA C 13 49.6 0.14 . 1 . . . . 117 . . . 5592 1 175 . 1 1 32 32 ASN HA H 1 5.02 0.02 . 1 . . . . 117 . . . 5592 1 176 . 1 1 32 32 ASN C C 13 172.55 0.14 . 1 . . . . 117 . . . 5592 1 177 . 1 1 32 32 ASN CB C 13 36.62 0.14 . 1 . . . . 117 . . . 5592 1 178 . 1 1 33 33 VAL H H 1 7.353 0.02 . 1 . . . . 118 . . . 5592 1 179 . 1 1 33 33 VAL N N 15 122.098 0.06 . 1 . . . . 118 . . . 5592 1 180 . 1 1 33 33 VAL CA C 13 58.98 0.14 . 1 . . . . 118 . . . 5592 1 181 . 1 1 33 33 VAL HA H 1 3.96 0.02 . 1 . . . . 118 . . . 5592 1 182 . 1 1 33 33 VAL C C 13 173.75 0.14 . 1 . . . . 118 . . . 5592 1 183 . 1 1 33 33 VAL CB C 13 30.68 0.14 . 1 . . . . 118 . . . 5592 1 184 . 1 1 34 34 LYS H H 1 8.872 0.02 . 1 . . . . 119 . . . 5592 1 185 . 1 1 34 34 LYS N N 15 125.493 0.06 . 1 . . . . 119 . . . 5592 1 186 . 1 1 34 34 LYS CA C 13 54.64 0.14 . 1 . . . . 119 . . . 5592 1 187 . 1 1 34 34 LYS HA H 1 3.84 0.02 . 1 . . . . 119 . . . 5592 1 188 . 1 1 34 34 LYS C C 13 171.82 0.14 . 1 . . . . 119 . . . 5592 1 189 . 1 1 34 34 LYS CB C 13 27.66 0.14 . 1 . . . . 119 . . . 5592 1 190 . 1 1 35 35 CYS H H 1 7.816 0.02 . 1 . . . . 120 . . . 5592 1 191 . 1 1 35 35 CYS N N 15 118.448 0.06 . 1 . . . . 120 . . . 5592 1 192 . 1 1 35 35 CYS CA C 13 54.29 0.14 . 1 . . . . 120 . . . 5592 1 193 . 1 1 35 35 CYS HA H 1 4.73 0.02 . 1 . . . . 120 . . . 5592 1 194 . 1 1 35 35 CYS C C 13 168.39 0.14 . 1 . . . . 120 . . . 5592 1 195 . 1 1 35 35 CYS CB C 13 26.75 0.14 . 1 . . . . 120 . . . 5592 1 196 . 1 1 36 36 VAL H H 1 9.123 0.02 . 1 . . . . 121 . . . 5592 1 197 . 1 1 36 36 VAL N N 15 125.241 0.06 . 1 . . . . 121 . . . 5592 1 198 . 1 1 36 36 VAL CA C 13 58.56 0.14 . 1 . . . . 121 . . . 5592 1 199 . 1 1 36 36 VAL HA H 1 4.86 0.02 . 1 . . . . 121 . . . 5592 1 200 . 1 1 36 36 VAL C C 13 171.85 0.14 . 1 . . . . 121 . . . 5592 1 201 . 1 1 36 36 VAL CB C 13 30.41 0.14 . 1 . . . . 121 . . . 5592 1 202 . 1 1 37 37 LYS H H 1 9.382 0.02 . 1 . . . . 122 . . . 5592 1 203 . 1 1 37 37 LYS N N 15 128.736 0.06 . 1 . . . . 122 . . . 5592 1 204 . 1 1 37 37 LYS CA C 13 52.38 0.14 . 1 . . . . 122 . . . 5592 1 205 . 1 1 37 37 LYS HA H 1 5.18 0.02 . 1 . . . . 122 . . . 5592 1 206 . 1 1 37 37 LYS C C 13 173.41 0.14 . 1 . . . . 122 . . . 5592 1 207 . 1 1 37 37 LYS CB C 13 30.89 0.14 . 1 . . . . 122 . . . 5592 1 208 . 1 1 38 38 PHE H H 1 9.15 0.02 . 1 . . . . 123 . . . 5592 1 209 . 1 1 38 38 PHE N N 15 130.795 0.06 . 1 . . . . 123 . . . 5592 1 210 . 1 1 38 38 PHE CA C 13 53.44 0.14 . 1 . . . . 123 . . . 5592 1 211 . 1 1 38 38 PHE HA H 1 4.98 0.02 . 1 . . . . 123 . . . 5592 1 212 . 1 1 38 38 PHE C C 13 172.03 0.14 . 1 . . . . 123 . . . 5592 1 213 . 1 1 38 38 PHE CB C 13 40.04 0.14 . 1 . . . . 123 . . . 5592 1 214 . 1 1 39 39 ASN H H 1 9.24 0.02 . 1 . . . . 124 . . . 5592 1 215 . 1 1 39 39 ASN N N 15 128.09 0.06 . 1 . . . . 124 . . . 5592 1 216 . 1 1 39 39 ASN CA C 13 52.15 0.14 . 1 . . . . 124 . . . 5592 1 217 . 1 1 39 39 ASN HA H 1 4.08 0.02 . 1 . . . . 124 . . . 5592 1 218 . 1 1 39 39 ASN C C 13 171.79 0.14 . 1 . . . . 124 . . . 5592 1 219 . 1 1 39 39 ASN CB C 13 33.88 0.14 . 1 . . . . 124 . . . 5592 1 220 . 1 1 40 40 ASP H H 1 8.763 0.02 . 1 . . . . 125 . . . 5592 1 221 . 1 1 40 40 ASP N N 15 113.183 0.06 . 1 . . . . 125 . . . 5592 1 222 . 1 1 40 40 ASP CA C 13 53.42 0.14 . 1 . . . . 125 . . . 5592 1 223 . 1 1 40 40 ASP HA H 1 4.13 0.02 . 1 . . . . 125 . . . 5592 1 224 . 1 1 40 40 ASP C C 13 172.1 0.14 . 1 . . . . 125 . . . 5592 1 225 . 1 1 40 40 ASP CB C 13 37.71 0.14 . 1 . . . . 125 . . . 5592 1 226 . 1 1 41 41 GLN H H 1 7.885 0.02 . 1 . . . . 126 . . . 5592 1 227 . 1 1 41 41 GLN N N 15 118.115 0.06 . 1 . . . . 126 . . . 5592 1 228 . 1 1 41 41 GLN CA C 13 51.91 0.14 . 1 . . . . 126 . . . 5592 1 229 . 1 1 41 41 GLN HA H 1 4.61 0.02 . 1 . . . . 126 . . . 5592 1 230 . 1 1 41 41 GLN C C 13 171.33 0.14 . 1 . . . . 126 . . . 5592 1 231 . 1 1 41 41 GLN CB C 13 30.16 0.14 . 1 . . . . 126 . . . 5592 1 232 . 1 1 42 42 LEU H H 1 8.508 0.02 . 1 . . . . 127 . . . 5592 1 233 . 1 1 42 42 LEU N N 15 124.293 0.06 . 1 . . . . 127 . . . 5592 1 234 . 1 1 42 42 LEU CA C 13 51.64 0.14 . 1 . . . . 127 . . . 5592 1 235 . 1 1 42 42 LEU HA H 1 5.18 0.02 . 1 . . . . 127 . . . 5592 1 236 . 1 1 42 42 LEU C C 13 173.79 0.14 . 1 . . . . 127 . . . 5592 1 237 . 1 1 42 42 LEU CB C 13 40.02 0.14 . 1 . . . . 127 . . . 5592 1 238 . 1 1 43 43 ILE H H 1 9.854 0.02 . 1 . . . . 128 . . . 5592 1 239 . 1 1 43 43 ILE N N 15 120.292 0.06 . 1 . . . . 128 . . . 5592 1 240 . 1 1 43 43 ILE CA C 13 56.59 0.14 . 1 . . . . 128 . . . 5592 1 241 . 1 1 43 43 ILE HA H 1 5.01 0.02 . 1 . . . . 128 . . . 5592 1 242 . 1 1 43 43 ILE C C 13 172.25 0.14 . 1 . . . . 128 . . . 5592 1 243 . 1 1 43 43 ILE CB C 13 41.19 0.14 . 1 . . . . 128 . . . 5592 1 244 . 1 1 44 44 SER H H 1 8.902 0.02 . 1 . . . . 129 . . . 5592 1 245 . 1 1 44 44 SER N N 15 117.363 0.06 . 1 . . . . 129 . . . 5592 1 246 . 1 1 44 44 SER CA C 13 53.06 0.14 . 1 . . . . 129 . . . 5592 1 247 . 1 1 44 44 SER HA H 1 5.67 0.02 . 1 . . . . 129 . . . 5592 1 248 . 1 1 44 44 SER CB C 13 61.31 0.14 . 1 . . . . 129 . . . 5592 1 249 . 1 1 45 45 PRO CA C 13 63.8 0.14 . 1 . . . . 130 . . . 5592 1 250 . 1 1 45 45 PRO HA H 1 4.3 0.02 . 1 . . . . 130 . . . 5592 1 251 . 1 1 45 45 PRO C C 13 175.08 0.14 . 1 . . . . 130 . . . 5592 1 252 . 1 1 45 45 PRO CB C 13 30.46 0.14 . 1 . . . . 130 . . . 5592 1 253 . 1 1 46 46 LYS H H 1 7.685 0.02 . 1 . . . . 131 . . . 5592 1 254 . 1 1 46 46 LYS N N 15 114.837 0.06 . 1 . . . . 131 . . . 5592 1 255 . 1 1 46 46 LYS CA C 13 57.84 0.14 . 1 . . . . 131 . . . 5592 1 256 . 1 1 46 46 LYS HA H 1 3.76 0.02 . 1 . . . . 131 . . . 5592 1 257 . 1 1 46 46 LYS C C 13 174.09 0.14 . 1 . . . . 131 . . . 5592 1 258 . 1 1 46 46 LYS CB C 13 30.43 0.14 . 1 . . . . 131 . . . 5592 1 259 . 1 1 47 47 HIS H H 1 8.352 0.02 . 1 . . . . 132 . . . 5592 1 260 . 1 1 47 47 HIS N N 15 120.822 0.06 . 1 . . . . 132 . . . 5592 1 261 . 1 1 47 47 HIS CA C 13 55.88 0.14 . 1 . . . . 132 . . . 5592 1 262 . 1 1 47 47 HIS HA H 1 4.61 0.02 . 1 . . . . 132 . . . 5592 1 263 . 1 1 47 47 HIS C C 13 175.06 0.14 . 1 . . . . 132 . . . 5592 1 264 . 1 1 47 47 HIS CB C 13 28.6 0.14 . 1 . . . . 132 . . . 5592 1 265 . 1 1 48 48 PHE H H 1 8.889 0.02 . 1 . . . . 133 . . . 5592 1 266 . 1 1 48 48 PHE N N 15 119.98 0.06 . 1 . . . . 133 . . . 5592 1 267 . 1 1 48 48 PHE CA C 13 57.21 0.14 . 1 . . . . 133 . . . 5592 1 268 . 1 1 48 48 PHE HA H 1 4.08 0.02 . 1 . . . . 133 . . . 5592 1 269 . 1 1 48 48 PHE C C 13 173.25 0.14 . 1 . . . . 133 . . . 5592 1 270 . 1 1 48 48 PHE CB C 13 36.33 0.14 . 1 . . . . 133 . . . 5592 1 271 . 1 1 49 49 VAL H H 1 8.296 0.02 . 1 . . . . 134 . . . 5592 1 272 . 1 1 49 49 VAL N N 15 117.431 0.06 . 1 . . . . 134 . . . 5592 1 273 . 1 1 49 49 VAL CA C 13 63.0 0.14 . 1 . . . . 134 . . . 5592 1 274 . 1 1 49 49 VAL HA H 1 3.47 0.02 . 1 . . . . 134 . . . 5592 1 275 . 1 1 49 49 VAL C C 13 177.41 0.14 . 1 . . . . 134 . . . 5592 1 276 . 1 1 49 49 VAL CB C 13 29.29 0.14 . 1 . . . . 134 . . . 5592 1 277 . 1 1 50 50 HIS H H 1 7.74 0.02 . 1 . . . . 135 . . . 5592 1 278 . 1 1 50 50 HIS N N 15 118.949 0.06 . 1 . . . . 135 . . . 5592 1 279 . 1 1 50 50 HIS CA C 13 56.7 0.14 . 1 . . . . 135 . . . 5592 1 280 . 1 1 50 50 HIS HA H 1 4.37 0.02 . 1 . . . . 135 . . . 5592 1 281 . 1 1 50 50 HIS C C 13 174.66 0.14 . 1 . . . . 135 . . . 5592 1 282 . 1 1 50 50 HIS CB C 13 26.93 0.14 . 1 . . . . 135 . . . 5592 1 283 . 1 1 51 51 LEU H H 1 8.515 0.02 . 1 . . . . 136 . . . 5592 1 284 . 1 1 51 51 LEU N N 15 121.089 0.06 . 1 . . . . 136 . . . 5592 1 285 . 1 1 51 51 LEU CA C 13 55.09 0.14 . 1 . . . . 136 . . . 5592 1 286 . 1 1 51 51 LEU HA H 1 3.88 0.02 . 1 . . . . 136 . . . 5592 1 287 . 1 1 51 51 LEU C C 13 176.64 0.14 . 1 . . . . 136 . . . 5592 1 288 . 1 1 51 51 LEU CB C 13 39.82 0.14 . 1 . . . . 136 . . . 5592 1 289 . 1 1 52 52 ALA H H 1 8.105 0.02 . 1 . . . . 137 . . . 5592 1 290 . 1 1 52 52 ALA N N 15 120.242 0.06 . 1 . . . . 137 . . . 5592 1 291 . 1 1 52 52 ALA CA C 13 50.3 0.14 . 1 . . . . 137 . . . 5592 1 292 . 1 1 52 52 ALA HA H 1 4.12 0.02 . 1 . . . . 137 . . . 5592 1 293 . 1 1 52 52 ALA C C 13 175.83 0.14 . 1 . . . . 137 . . . 5592 1 294 . 1 1 52 52 ALA CB C 13 17.14 0.14 . 1 . . . . 137 . . . 5592 1 295 . 1 1 53 53 GLY H H 1 7.847 0.02 . 1 . . . . 138 . . . 5592 1 296 . 1 1 53 53 GLY N N 15 105.906 0.06 . 1 . . . . 138 . . . 5592 1 297 . 1 1 53 53 GLY CA C 13 43.6 0.14 . 1 . . . . 138 . . . 5592 1 298 . 1 1 53 53 GLY HA2 H 1 3.96 0.02 . 1 . . . . 138 . . . 5592 1 299 . 1 1 53 53 GLY C C 13 172.96 0.14 . 1 . . . . 138 . . . 5592 1 300 . 1 1 54 54 LYS H H 1 7.987 0.02 . 1 . . . . 139 . . . 5592 1 301 . 1 1 54 54 LYS N N 15 118.662 0.06 . 1 . . . . 139 . . . 5592 1 302 . 1 1 54 54 LYS CA C 13 52.7 0.14 . 1 . . . . 139 . . . 5592 1 303 . 1 1 54 54 LYS HA H 1 4.57 0.02 . 1 . . . . 139 . . . 5592 1 304 . 1 1 54 54 LYS C C 13 176.1 0.14 . 1 . . . . 139 . . . 5592 1 305 . 1 1 54 54 LYS CB C 13 30.0 0.14 . 1 . . . . 139 . . . 5592 1 306 . 1 1 55 55 SER H H 1 8.407 0.02 . 1 . . . . 140 . . . 5592 1 307 . 1 1 55 55 SER N N 15 115.768 0.06 . 1 . . . . 140 . . . 5592 1 308 . 1 1 55 55 SER CA C 13 57.6 0.14 . 1 . . . . 140 . . . 5592 1 309 . 1 1 55 55 SER HA H 1 4.32 0.02 . 1 . . . . 140 . . . 5592 1 310 . 1 1 55 55 SER C C 13 173.84 0.14 . 1 . . . . 140 . . . 5592 1 311 . 1 1 55 55 SER CB C 13 60.93 0.14 . 1 . . . . 140 . . . 5592 1 312 . 1 1 56 56 THR H H 1 8.024 0.02 . 1 . . . . 141 . . . 5592 1 313 . 1 1 56 56 THR N N 15 112.854 0.06 . 1 . . . . 141 . . . 5592 1 314 . 1 1 56 56 THR CA C 13 60.48 0.14 . 1 . . . . 141 . . . 5592 1 315 . 1 1 56 56 THR HA H 1 4.14 0.02 . 1 . . . . 141 . . . 5592 1 316 . 1 1 56 56 THR C C 13 172.75 0.14 . 1 . . . . 141 . . . 5592 1 317 . 1 1 56 56 THR CB C 13 66.45 0.14 . 1 . . . . 141 . . . 5592 1 318 . 1 1 57 57 LEU H H 1 7.724 0.02 . 1 . . . . 142 . . . 5592 1 319 . 1 1 57 57 LEU N N 15 122.795 0.06 . 1 . . . . 142 . . . 5592 1 320 . 1 1 57 57 LEU CA C 13 53.26 0.14 . 1 . . . . 142 . . . 5592 1 321 . 1 1 57 57 LEU HA H 1 4.29 0.02 . 1 . . . . 142 . . . 5592 1 322 . 1 1 57 57 LEU C C 13 174.72 0.14 . 1 . . . . 142 . . . 5592 1 323 . 1 1 57 57 LEU CB C 13 39.3 0.14 . 1 . . . . 142 . . . 5592 1 324 . 1 1 58 58 LYS H H 1 8.11 0.02 . 1 . . . . 143 . . . 5592 1 325 . 1 1 58 58 LYS N N 15 119.637 0.06 . 1 . . . . 143 . . . 5592 1 326 . 1 1 58 58 LYS CA C 13 54.73 0.14 . 1 . . . . 143 . . . 5592 1 327 . 1 1 58 58 LYS HA H 1 4.15 0.02 . 1 . . . . 143 . . . 5592 1 328 . 1 1 58 58 LYS C C 13 173.86 0.14 . 1 . . . . 143 . . . 5592 1 329 . 1 1 58 58 LYS CB C 13 30.14 0.14 . 1 . . . . 143 . . . 5592 1 330 . 1 1 59 59 ASP H H 1 8.136 0.02 . 1 . . . . 144 . . . 5592 1 331 . 1 1 59 59 ASP N N 15 118.555 0.06 . 1 . . . . 144 . . . 5592 1 332 . 1 1 59 59 ASP CA C 13 51.28 0.14 . 1 . . . . 144 . . . 5592 1 333 . 1 1 59 59 ASP HA H 1 4.82 0.02 . 1 . . . . 144 . . . 5592 1 334 . 1 1 59 59 ASP C C 13 175.04 0.14 . 1 . . . . 144 . . . 5592 1 335 . 1 1 59 59 ASP CB C 13 39.14 0.14 . 1 . . . . 144 . . . 5592 1 336 . 1 1 60 60 TRP H H 1 8.792 0.02 . 1 . . . . 145 . . . 5592 1 337 . 1 1 60 60 TRP N N 15 128.521 0.06 . 1 . . . . 145 . . . 5592 1 338 . 1 1 60 60 TRP CA C 13 57.57 0.14 . 1 . . . . 145 . . . 5592 1 339 . 1 1 60 60 TRP HA H 1 4.53 0.02 . 1 . . . . 145 . . . 5592 1 340 . 1 1 60 60 TRP C C 13 173.63 0.14 . 1 . . . . 145 . . . 5592 1 341 . 1 1 60 60 TRP CB C 13 24.5 0.14 . 1 . . . . 145 . . . 5592 1 342 . 1 1 60 60 TRP NE1 N 15 131.933 0.06 . 1 . . . . 145 . . . 5592 1 343 . 1 1 60 60 TRP HE1 H 1 10.858 0.02 . 1 . . . . 145 . . . 5592 1 344 . 1 1 61 61 LYS H H 1 7.317 0.02 . 1 . . . . 146 . . . 5592 1 345 . 1 1 61 61 LYS N N 15 117.249 0.06 . 1 . . . . 146 . . . 5592 1 346 . 1 1 61 61 LYS CA C 13 56.22 0.14 . 1 . . . . 146 . . . 5592 1 347 . 1 1 61 61 LYS HA H 1 3.47 0.02 . 1 . . . . 146 . . . 5592 1 348 . 1 1 61 61 LYS C C 13 175.19 0.14 . 1 . . . . 146 . . . 5592 1 349 . 1 1 61 61 LYS CB C 13 29.26 0.14 . 1 . . . . 146 . . . 5592 1 350 . 1 1 62 62 ARG H H 1 7.492 0.02 . 1 . . . . 147 . . . 5592 1 351 . 1 1 62 62 ARG N N 15 116.345 0.06 . 1 . . . . 147 . . . 5592 1 352 . 1 1 62 62 ARG CA C 13 54.67 0.14 . 1 . . . . 147 . . . 5592 1 353 . 1 1 62 62 ARG HA H 1 4.37 0.02 . 1 . . . . 147 . . . 5592 1 354 . 1 1 62 62 ARG C C 13 175.6 0.14 . 1 . . . . 147 . . . 5592 1 355 . 1 1 62 62 ARG CB C 13 29.14 0.14 . 1 . . . . 147 . . . 5592 1 356 . 1 1 63 63 ALA H H 1 7.738 0.02 . 1 . . . . 148 . . . 5592 1 357 . 1 1 63 63 ALA N N 15 119.859 0.06 . 1 . . . . 148 . . . 5592 1 358 . 1 1 63 63 ALA CA C 13 51.1 0.14 . 1 . . . . 148 . . . 5592 1 359 . 1 1 63 63 ALA HA H 1 4.08 0.02 . 1 . . . . 148 . . . 5592 1 360 . 1 1 63 63 ALA C C 13 174.74 0.14 . 1 . . . . 148 . . . 5592 1 361 . 1 1 63 63 ALA CB C 13 18.44 0.14 . 1 . . . . 148 . . . 5592 1 362 . 1 1 64 64 ILE H H 1 7.182 0.02 . 1 . . . . 149 . . . 5592 1 363 . 1 1 64 64 ILE N N 15 117.375 0.06 . 1 . . . . 149 . . . 5592 1 364 . 1 1 64 64 ILE CA C 13 58.42 0.14 . 1 . . . . 149 . . . 5592 1 365 . 1 1 64 64 ILE HA H 1 4.47 0.02 . 1 . . . . 149 . . . 5592 1 366 . 1 1 64 64 ILE C C 13 171.89 0.14 . 1 . . . . 149 . . . 5592 1 367 . 1 1 64 64 ILE CB C 13 36.76 0.14 . 1 . . . . 149 . . . 5592 1 368 . 1 1 65 65 ARG H H 1 9.0 0.02 . 1 . . . . 150 . . . 5592 1 369 . 1 1 65 65 ARG N N 15 124.577 0.06 . 1 . . . . 150 . . . 5592 1 370 . 1 1 65 65 ARG CA C 13 51.6 0.14 . 1 . . . . 150 . . . 5592 1 371 . 1 1 65 65 ARG HA H 1 4.89 0.02 . 1 . . . . 150 . . . 5592 1 372 . 1 1 65 65 ARG C C 13 171.71 0.14 . 1 . . . . 150 . . . 5592 1 373 . 1 1 65 65 ARG CB C 13 31.25 0.14 . 1 . . . . 150 . . . 5592 1 374 . 1 1 66 66 LEU H H 1 9.13 0.02 . 1 . . . . 151 . . . 5592 1 375 . 1 1 66 66 LEU N N 15 124.44 0.06 . 1 . . . . 151 . . . 5592 1 376 . 1 1 66 66 LEU CA C 13 52.66 0.14 . 1 . . . . 151 . . . 5592 1 377 . 1 1 66 66 LEU HA H 1 4.81 0.02 . 1 . . . . 151 . . . 5592 1 378 . 1 1 66 66 LEU CB C 13 42.54 0.14 . 1 . . . . 151 . . . 5592 1 379 . 1 1 67 67 GLY HA2 H 1 3.73 0.02 . 1 . . . . 152 . . . 5592 1 380 . 1 1 68 68 GLY CA C 13 42.4 0.14 . 1 . . . . 153 . . . 5592 1 381 . 1 1 68 68 GLY HA2 H 1 3.44 0.02 . 1 . . . . 153 . . . 5592 1 382 . 1 1 68 68 GLY C C 13 171.1 0.14 . 1 . . . . 153 . . . 5592 1 383 . 1 1 69 69 ILE H H 1 7.716 0.02 . 1 . . . . 154 . . . 5592 1 384 . 1 1 69 69 ILE N N 15 123.889 0.06 . 1 . . . . 154 . . . 5592 1 385 . 1 1 69 69 ILE CA C 13 56.35 0.14 . 1 . . . . 154 . . . 5592 1 386 . 1 1 69 69 ILE HA H 1 4.37 0.02 . 1 . . . . 154 . . . 5592 1 387 . 1 1 69 69 ILE C C 13 173.45 0.14 . 1 . . . . 154 . . . 5592 1 388 . 1 1 69 69 ILE CB C 13 36.19 0.14 . 1 . . . . 154 . . . 5592 1 389 . 1 1 70 70 MET H H 1 9.009 0.02 . 1 . . . . 155 . . . 5592 1 390 . 1 1 70 70 MET N N 15 125.429 0.06 . 1 . . . . 155 . . . 5592 1 391 . 1 1 70 70 MET CA C 13 55.64 0.14 . 1 . . . . 155 . . . 5592 1 392 . 1 1 70 70 MET HA H 1 4.2 0.02 . 1 . . . . 155 . . . 5592 1 393 . 1 1 70 70 MET C C 13 174.45 0.14 . 1 . . . . 155 . . . 5592 1 394 . 1 1 70 70 MET CB C 13 31.61 0.14 . 1 . . . . 155 . . . 5592 1 395 . 1 1 71 71 LEU H H 1 9.294 0.02 . 1 . . . . 156 . . . 5592 1 396 . 1 1 71 71 LEU N N 15 127.856 0.06 . 1 . . . . 156 . . . 5592 1 397 . 1 1 71 71 LEU CA C 13 56.05 0.14 . 1 . . . . 156 . . . 5592 1 398 . 1 1 71 71 LEU HA H 1 4.61 0.02 . 1 . . . . 156 . . . 5592 1 399 . 1 1 71 71 LEU C C 13 174.29 0.14 . 1 . . . . 156 . . . 5592 1 400 . 1 1 71 71 LEU CB C 13 38.69 0.14 . 1 . . . . 156 . . . 5592 1 401 . 1 1 72 72 ARG H H 1 8.592 0.02 . 1 . . . . 157 . . . 5592 1 402 . 1 1 72 72 ARG N N 15 116.103 0.06 . 1 . . . . 157 . . . 5592 1 403 . 1 1 72 72 ARG CA C 13 56.56 0.14 . 1 . . . . 157 . . . 5592 1 404 . 1 1 72 72 ARG HA H 1 4.24 0.02 . 1 . . . . 157 . . . 5592 1 405 . 1 1 72 72 ARG C C 13 174.15 0.14 . 1 . . . . 157 . . . 5592 1 406 . 1 1 72 72 ARG CB C 13 28.62 0.14 . 1 . . . . 157 . . . 5592 1 407 . 1 1 73 73 LYS H H 1 6.891 0.02 . 1 . . . . 158 . . . 5592 1 408 . 1 1 73 73 LYS N N 15 116.728 0.06 . 1 . . . . 158 . . . 5592 1 409 . 1 1 73 73 LYS CA C 13 56.09 0.14 . 1 . . . . 158 . . . 5592 1 410 . 1 1 73 73 LYS HA H 1 5.1 0.02 . 1 . . . . 158 . . . 5592 1 411 . 1 1 73 73 LYS C C 13 174.25 0.14 . 1 . . . . 158 . . . 5592 1 412 . 1 1 73 73 LYS CB C 13 29.63 0.14 . 1 . . . . 158 . . . 5592 1 413 . 1 1 74 74 MET H H 1 7.677 0.02 . 1 . . . . 159 . . . 5592 1 414 . 1 1 74 74 MET N N 15 119.068 0.06 . 1 . . . . 159 . . . 5592 1 415 . 1 1 74 74 MET CA C 13 55.81 0.14 . 1 . . . . 159 . . . 5592 1 416 . 1 1 74 74 MET HA H 1 4.12 0.02 . 1 . . . . 159 . . . 5592 1 417 . 1 1 74 74 MET C C 13 176.27 0.14 . 1 . . . . 159 . . . 5592 1 418 . 1 1 74 74 MET CB C 13 29.65 0.14 . 1 . . . . 159 . . . 5592 1 419 . 1 1 75 75 MET H H 1 8.182 0.02 . 1 . . . . 160 . . . 5592 1 420 . 1 1 75 75 MET N N 15 121.605 0.06 . 1 . . . . 160 . . . 5592 1 421 . 1 1 75 75 MET CA C 13 60.23 0.14 . 1 . . . . 160 . . . 5592 1 422 . 1 1 75 75 MET HA H 1 4.17 0.02 . 1 . . . . 160 . . . 5592 1 423 . 1 1 75 75 MET CB C 13 30.37 0.14 . 1 . . . . 160 . . . 5592 1 424 . 1 1 76 76 ASP H H 1 8.548 0.02 . 1 . . . . 161 . . . 5592 1 425 . 1 1 76 76 ASP N N 15 123.557 0.06 . 1 . . . . 161 . . . 5592 1 426 . 1 1 76 76 ASP CA C 13 56.18 0.14 . 1 . . . . 161 . . . 5592 1 427 . 1 1 76 76 ASP HA H 1 4.44 0.02 . 1 . . . . 161 . . . 5592 1 428 . 1 1 76 76 ASP C C 13 175.67 0.14 . 1 . . . . 161 . . . 5592 1 429 . 1 1 76 76 ASP CB C 13 25.7 0.14 . 1 . . . . 161 . . . 5592 1 430 . 1 1 77 77 SER H H 1 8.522 0.02 . 1 . . . . 162 . . . 5592 1 431 . 1 1 77 77 SER N N 15 118.736 0.06 . 1 . . . . 162 . . . 5592 1 432 . 1 1 77 77 SER CA C 13 56.31 0.14 . 1 . . . . 162 . . . 5592 1 433 . 1 1 77 77 SER HA H 1 4.76 0.02 . 1 . . . . 162 . . . 5592 1 434 . 1 1 77 77 SER C C 13 173.02 0.14 . 1 . . . . 162 . . . 5592 1 435 . 1 1 77 77 SER CB C 13 61.43 0.14 . 1 . . . . 162 . . . 5592 1 436 . 1 1 78 78 GLY H H 1 7.78 0.02 . 1 . . . . 163 . . . 5592 1 437 . 1 1 78 78 GLY N N 15 109.896 0.06 . 1 . . . . 163 . . . 5592 1 438 . 1 1 78 78 GLY CA C 13 43.53 0.14 . 1 . . . . 163 . . . 5592 1 439 . 1 1 78 78 GLY HA2 H 1 3.93 0.02 . 1 . . . . 163 . . . 5592 1 440 . 1 1 78 78 GLY HA3 H 1 4.17 0.02 . 1 . . . . 163 . . . 5592 1 441 . 1 1 78 78 GLY C C 13 172.21 0.14 . 1 . . . . 163 . . . 5592 1 442 . 1 1 79 79 GLN H H 1 8.236 0.02 . 1 . . . . 164 . . . 5592 1 443 . 1 1 79 79 GLN N N 15 118.83 0.06 . 1 . . . . 164 . . . 5592 1 444 . 1 1 79 79 GLN CA C 13 55.5 0.14 . 1 . . . . 164 . . . 5592 1 445 . 1 1 79 79 GLN HA H 1 4.07 0.02 . 1 . . . . 164 . . . 5592 1 446 . 1 1 79 79 GLN C C 13 173.36 0.14 . 1 . . . . 164 . . . 5592 1 447 . 1 1 79 79 GLN CB C 13 27.42 0.14 . 1 . . . . 164 . . . 5592 1 448 . 1 1 80 80 ILE H H 1 7.316 0.02 . 1 . . . . 165 . . . 5592 1 449 . 1 1 80 80 ILE N N 15 115.351 0.06 . 1 . . . . 165 . . . 5592 1 450 . 1 1 80 80 ILE CA C 13 57.03 0.14 . 1 . . . . 165 . . . 5592 1 451 . 1 1 80 80 ILE HA H 1 4.23 0.02 . 1 . . . . 165 . . . 5592 1 452 . 1 1 80 80 ILE C C 13 169.2 0.14 . 1 . . . . 165 . . . 5592 1 453 . 1 1 80 80 ILE CB C 13 38.59 0.14 . 1 . . . . 165 . . . 5592 1 454 . 1 1 81 81 ASP H H 1 8.273 0.02 . 1 . . . . 166 . . . 5592 1 455 . 1 1 81 81 ASP N N 15 123.772 0.06 . 1 . . . . 166 . . . 5592 1 456 . 1 1 81 81 ASP CA C 13 48.8 0.14 . 1 . . . . 166 . . . 5592 1 457 . 1 1 81 81 ASP HA H 1 4.85 0.02 . 1 . . . . 166 . . . 5592 1 458 . 1 1 81 81 ASP C C 13 172.71 0.14 . 1 . . . . 166 . . . 5592 1 459 . 1 1 81 81 ASP CB C 13 41.72 0.14 . 1 . . . . 166 . . . 5592 1 460 . 1 1 82 82 PHE H H 1 8.44 0.02 . 1 . . . . 167 . . . 5592 1 461 . 1 1 82 82 PHE N N 15 118.698 0.06 . 1 . . . . 167 . . . 5592 1 462 . 1 1 82 82 PHE CA C 13 55.52 0.14 . 1 . . . . 167 . . . 5592 1 463 . 1 1 82 82 PHE HA H 1 4.53 0.02 . 1 . . . . 167 . . . 5592 1 464 . 1 1 82 82 PHE C C 13 174.31 0.14 . 1 . . . . 167 . . . 5592 1 465 . 1 1 82 82 PHE CB C 13 37.64 0.14 . 1 . . . . 167 . . . 5592 1 466 . 1 1 83 83 TYR H H 1 8.711 0.02 . 1 . . . . 168 . . . 5592 1 467 . 1 1 83 83 TYR N N 15 126.076 0.06 . 1 . . . . 168 . . . 5592 1 468 . 1 1 83 83 TYR CA C 13 56.8 0.14 . 1 . . . . 168 . . . 5592 1 469 . 1 1 83 83 TYR HA H 1 3.71 0.02 . 1 . . . . 168 . . . 5592 1 470 . 1 1 83 83 TYR C C 13 173.43 0.14 . 1 . . . . 168 . . . 5592 1 471 . 1 1 83 83 TYR CB C 13 35.56 0.14 . 1 . . . . 168 . . . 5592 1 472 . 1 1 84 84 GLN H H 1 8.512 0.02 . 1 . . . . 169 . . . 5592 1 473 . 1 1 84 84 GLN N N 15 121.82 0.06 . 1 . . . . 169 . . . 5592 1 474 . 1 1 84 84 GLN CA C 13 54.12 0.14 . 1 . . . . 169 . . . 5592 1 475 . 1 1 84 84 GLN HA H 1 3.75 0.02 . 1 . . . . 169 . . . 5592 1 476 . 1 1 84 84 GLN C C 13 174.72 0.14 . 1 . . . . 169 . . . 5592 1 477 . 1 1 84 84 GLN CB C 13 23.66 0.14 . 1 . . . . 169 . . . 5592 1 478 . 1 1 85 85 HIS H H 1 7.593 0.02 . 1 . . . . 170 . . . 5592 1 479 . 1 1 85 85 HIS N N 15 118.755 0.06 . 1 . . . . 170 . . . 5592 1 480 . 1 1 85 85 HIS CA C 13 53.06 0.14 . 1 . . . . 170 . . . 5592 1 481 . 1 1 85 85 HIS HA H 1 4.86 0.02 . 1 . . . . 170 . . . 5592 1 482 . 1 1 85 85 HIS C C 13 173.25 0.14 . 1 . . . . 170 . . . 5592 1 483 . 1 1 85 85 HIS CB C 13 27.44 0.14 . 1 . . . . 170 . . . 5592 1 484 . 1 1 86 86 ASP H H 1 8.892 0.02 . 1 . . . . 171 . . . 5592 1 485 . 1 1 86 86 ASP N N 15 112.008 0.06 . 1 . . . . 171 . . . 5592 1 486 . 1 1 86 86 ASP CA C 13 52.95 0.14 . 1 . . . . 171 . . . 5592 1 487 . 1 1 86 86 ASP HA H 1 4.16 0.02 . 1 . . . . 171 . . . 5592 1 488 . 1 1 86 86 ASP C C 13 173.88 0.14 . 1 . . . . 171 . . . 5592 1 489 . 1 1 86 86 ASP CB C 13 36.74 0.14 . 1 . . . . 171 . . . 5592 1 490 . 1 1 87 87 LYS H H 1 7.631 0.02 . 1 . . . . 172 . . . 5592 1 491 . 1 1 87 87 LYS N N 15 118.063 0.06 . 1 . . . . 172 . . . 5592 1 492 . 1 1 87 87 LYS CA C 13 54.17 0.14 . 1 . . . . 172 . . . 5592 1 493 . 1 1 87 87 LYS HA H 1 4.45 0.02 . 1 . . . . 172 . . . 5592 1 494 . 1 1 87 87 LYS C C 13 173.77 0.14 . 1 . . . . 172 . . . 5592 1 495 . 1 1 87 87 LYS CB C 13 32.87 0.14 . 1 . . . . 172 . . . 5592 1 496 . 1 1 88 88 VAL H H 1 8.447 0.02 . 1 . . . . 173 . . . 5592 1 497 . 1 1 88 88 VAL N N 15 122.483 0.06 . 1 . . . . 173 . . . 5592 1 498 . 1 1 88 88 VAL CA C 13 59.65 0.14 . 1 . . . . 173 . . . 5592 1 499 . 1 1 88 88 VAL HA H 1 4.16 0.02 . 1 . . . . 173 . . . 5592 1 500 . 1 1 88 88 VAL C C 13 170.67 0.14 . 1 . . . . 173 . . . 5592 1 501 . 1 1 88 88 VAL CB C 13 30.81 0.14 . 1 . . . . 173 . . . 5592 1 502 . 1 1 89 89 CYS H H 1 8.408 0.02 . 1 . . . . 174 . . . 5592 1 503 . 1 1 89 89 CYS N N 15 127.523 0.06 . 1 . . . . 174 . . . 5592 1 504 . 1 1 89 89 CYS CA C 13 56.39 0.14 . 1 . . . . 174 . . . 5592 1 505 . 1 1 89 89 CYS HA H 1 4.89 0.02 . 1 . . . . 174 . . . 5592 1 506 . 1 1 89 89 CYS C C 13 172.86 0.14 . 1 . . . . 174 . . . 5592 1 507 . 1 1 89 89 CYS CB C 13 29.12 0.14 . 1 . . . . 174 . . . 5592 1 508 . 1 1 90 90 SER H H 1 9.838 0.02 . 1 . . . . 175 . . . 5592 1 509 . 1 1 90 90 SER N N 15 129.372 0.06 . 1 . . . . 175 . . . 5592 1 510 . 1 1 90 90 SER CA C 13 57.34 0.14 . 1 . . . . 175 . . . 5592 1 511 . 1 1 90 90 SER HA H 1 4.41 0.02 . 1 . . . . 175 . . . 5592 1 512 . 1 1 90 90 SER C C 13 172.8 0.14 . 1 . . . . 175 . . . 5592 1 513 . 1 1 90 90 SER CB C 13 63.3 0.14 . 1 . . . . 175 . . . 5592 1 514 . 1 1 91 91 ASN H H 1 10.55 0.02 . 1 . . . . 176 . . . 5592 1 515 . 1 1 91 91 ASN N N 15 123.332 0.06 . 1 . . . . 176 . . . 5592 1 516 . 1 1 91 91 ASN CA C 13 52.43 0.14 . 1 . . . . 176 . . . 5592 1 517 . 1 1 91 91 ASN HA H 1 4.52 0.02 . 1 . . . . 176 . . . 5592 1 518 . 1 1 91 91 ASN C C 13 173.27 0.14 . 1 . . . . 176 . . . 5592 1 519 . 1 1 91 91 ASN CB C 13 35.61 0.14 . 1 . . . . 176 . . . 5592 1 520 . 1 1 92 92 THR H H 1 7.735 0.02 . 1 . . . . 177 . . . 5592 1 521 . 1 1 92 92 THR N N 15 107.035 0.06 . 1 . . . . 177 . . . 5592 1 522 . 1 1 92 92 THR CA C 13 59.44 0.14 . 1 . . . . 177 . . . 5592 1 523 . 1 1 92 92 THR HA H 1 4.73 0.02 . 1 . . . . 177 . . . 5592 1 524 . 1 1 92 92 THR C C 13 172.19 0.14 . 1 . . . . 177 . . . 5592 1 525 . 1 1 92 92 THR CB C 13 67.23 0.14 . 1 . . . . 177 . . . 5592 1 526 . 1 1 93 93 CYS H H 1 7.999 0.02 . 1 . . . . 178 . . . 5592 1 527 . 1 1 93 93 CYS N N 15 120.875 0.06 . 1 . . . . 178 . . . 5592 1 528 . 1 1 93 93 CYS CA C 13 54.98 0.14 . 1 . . . . 178 . . . 5592 1 529 . 1 1 93 93 CYS HA H 1 4.6 0.02 . 1 . . . . 178 . . . 5592 1 530 . 1 1 93 93 CYS C C 13 173.61 0.14 . 1 . . . . 178 . . . 5592 1 531 . 1 1 93 93 CYS CB C 13 29.06 0.14 . 1 . . . . 178 . . . 5592 1 532 . 1 1 94 94 ARG H H 1 8.041 0.02 . 1 . . . . 179 . . . 5592 1 533 . 1 1 94 94 ARG N N 15 121.656 0.06 . 1 . . . . 179 . . . 5592 1 534 . 1 1 94 94 ARG CA C 13 53.58 0.14 . 1 . . . . 179 . . . 5592 1 535 . 1 1 94 94 ARG HA H 1 4.61 0.02 . 1 . . . . 179 . . . 5592 1 536 . 1 1 94 94 ARG C C 13 173.37 0.14 . 1 . . . . 179 . . . 5592 1 537 . 1 1 94 94 ARG CB C 13 28.26 0.14 . 1 . . . . 179 . . . 5592 1 538 . 1 1 95 95 SER H H 1 8.204 0.02 . 1 . . . . 180 . . . 5592 1 539 . 1 1 95 95 SER N N 15 116.465 0.06 . 1 . . . . 180 . . . 5592 1 540 . 1 1 95 95 SER CA C 13 56.26 0.14 . 1 . . . . 180 . . . 5592 1 541 . 1 1 95 95 SER HA H 1 4.53 0.02 . 1 . . . . 180 . . . 5592 1 542 . 1 1 95 95 SER C C 13 173.15 0.14 . 1 . . . . 180 . . . 5592 1 543 . 1 1 95 95 SER CB C 13 61.52 0.14 . 1 . . . . 180 . . . 5592 1 544 . 1 1 96 96 THR H H 1 8.33 0.02 . 1 . . . . 181 . . . 5592 1 545 . 1 1 96 96 THR N N 15 116.464 0.06 . 1 . . . . 181 . . . 5592 1 546 . 1 1 96 96 THR CA C 13 59.4 0.14 . 1 . . . . 181 . . . 5592 1 547 . 1 1 96 96 THR HA H 1 4.41 0.02 . 1 . . . . 181 . . . 5592 1 548 . 1 1 96 96 THR C C 13 171.3 0.14 . 1 . . . . 181 . . . 5592 1 549 . 1 1 96 96 THR CB C 13 67.44 0.14 . 1 . . . . 181 . . . 5592 1 550 . 1 1 97 97 LYS H H 1 8.058 0.02 . 1 . . . . 182 . . . 5592 1 551 . 1 1 97 97 LYS N N 15 128.717 0.06 . 1 . . . . 182 . . . 5592 1 552 . 1 1 97 97 LYS CA C 13 55.48 0.14 . 1 . . . . 182 . . . 5592 1 553 . 1 1 97 97 LYS HA H 1 4.16 0.02 . 1 . . . . 182 . . . 5592 1 554 . 1 1 97 97 LYS CB C 13 31.27 0.14 . 1 . . . . 182 . . . 5592 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 5592 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $condition_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $Sample_1 . 5592 1 . . 2 $Sample_2 . 5592 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 9 9 ALA H . . . . 1 1 9 9 ALA HA . . . 8.88 . . 1 . . . . . . . . . . . 5592 1 2 3JHNHA . 1 1 12 12 ILE H . . . . 1 1 12 12 ILE HA . . . 11.29 . . 1 . . . . . . . . . . . 5592 1 3 3JHNHA . 1 1 13 13 THR H . . . . 1 1 13 13 THR HA . . . 8.73 . . 1 . . . . . . . . . . . 5592 1 4 3JHNHA . 1 1 16 16 GLU H . . . . 1 1 16 16 GLU HA . . . 8.74 . . 1 . . . . . . . . . . . 5592 1 5 3JHNHA . 1 1 17 17 SER H . . . . 1 1 17 17 SER HA . . . 7.42 . . 1 . . . . . . . . . . . 5592 1 6 3JHNHA . 1 1 18 18 LYS H . . . . 1 1 18 18 LYS HA . . . 7.69 . . 1 . . . . . . . . . . . 5592 1 7 3JHNHA . 1 1 21 21 LEU H . . . . 1 1 21 21 LEU HA . . . 8.14 . . 1 . . . . . . . . . . . 5592 1 8 3JHNHA . 1 1 26 26 PHE H . . . . 1 1 26 26 PHE HA . . . 6.28 . . 1 . . . . . . . . . . . 5592 1 9 3JHNHA . 1 1 34 34 LYS H . . . . 1 1 34 34 LYS HA . . . 5.31 . . 1 . . . . . . . . . . . 5592 1 10 3JHNHA . 1 1 35 35 CYS H . . . . 1 1 35 35 CYS HA . . . 10.16 . . 1 . . . . . . . . . . . 5592 1 11 3JHNHA . 1 1 36 36 VAL H . . . . 1 1 36 36 VAL HA . . . 7.99 . . 1 . . . . . . . . . . . 5592 1 12 3JHNHA . 1 1 37 37 LYS H . . . . 1 1 37 37 LYS HA . . . 9.14 . . 1 . . . . . . . . . . . 5592 1 13 3JHNHA . 1 1 38 38 PHE H . . . . 1 1 38 38 PHE HA . . . 8.65 . . 1 . . . . . . . . . . . 5592 1 14 3JHNHA . 1 1 41 41 GLN H . . . . 1 1 41 41 GLN HA . . . 9.74 . . 1 . . . . . . . . . . . 5592 1 15 3JHNHA . 1 1 42 42 LEU H . . . . 1 1 42 42 LEU HA . . . 8.19 . . 1 . . . . . . . . . . . 5592 1 16 3JHNHA . 1 1 43 43 ILE H . . . . 1 1 43 43 ILE HA . . . 10.32 . . 1 . . . . . . . . . . . 5592 1 17 3JHNHA . 1 1 46 46 LYS H . . . . 1 1 46 46 LYS HA . . . 4.21 . . 1 . . . . . . . . . . . 5592 1 18 3JHNHA . 1 1 47 47 HIS H . . . . 1 1 47 47 HIS HA . . . 5.40 . . 1 . . . . . . . . . . . 5592 1 19 3JHNHA . 1 1 48 48 PHE H . . . . 1 1 48 48 PHE HA . . . 3.28 . . 1 . . . . . . . . . . . 5592 1 20 3JHNHA . 1 1 49 49 VAL H . . . . 1 1 49 49 VAL HA . . . 4.90 . . 1 . . . . . . . . . . . 5592 1 21 3JHNHA . 1 1 50 50 HIS H . . . . 1 1 50 50 HIS HA . . . 4.11 . . 1 . . . . . . . . . . . 5592 1 22 3JHNHA . 1 1 51 51 LEU H . . . . 1 1 51 51 LEU HA . . . 4.21 . . 1 . . . . . . . . . . . 5592 1 23 3JHNHA . 1 1 52 52 ALA H . . . . 1 1 52 52 ALA HA . . . 6.39 . . 1 . . . . . . . . . . . 5592 1 24 3JHNHA . 1 1 55 55 SER H . . . . 1 1 55 55 SER HA . . . 5.80 . . 1 . . . . . . . . . . . 5592 1 25 3JHNHA . 1 1 56 56 THR H . . . . 1 1 56 56 THR HA . . . 6.35 . . 1 . . . . . . . . . . . 5592 1 26 3JHNHA . 1 1 60 60 TRP H . . . . 1 1 60 60 TRP HA . . . 3.15 . . 1 . . . . . . . . . . . 5592 1 27 3JHNHA . 1 1 61 61 LYS H . . . . 1 1 61 61 LYS HA . . . 5.77 . . 1 . . . . . . . . . . . 5592 1 28 3JHNHA . 1 1 64 64 ILE H . . . . 1 1 64 64 ILE HA . . . 9.14 . . 1 . . . . . . . . . . . 5592 1 29 3JHNHA . 1 1 65 65 ARG H . . . . 1 1 65 65 ARG HA . . . 9.04 . . 1 . . . . . . . . . . . 5592 1 30 3JHNHA . 1 1 66 66 LEU H . . . . 1 1 66 66 LEU HA . . . 8.87 . . 1 . . . . . . . . . . . 5592 1 31 3JHNHA . 1 1 70 70 MET H . . . . 1 1 70 70 MET HA . . . 3.35 . . 1 . . . . . . . . . . . 5592 1 32 3JHNHA . 1 1 71 71 LEU H . . . . 1 1 71 71 LEU HA . . . 3.71 . . 1 . . . . . . . . . . . 5592 1 33 3JHNHA . 1 1 74 74 MET H . . . . 1 1 74 74 MET HA . . . 5.27 . . 1 . . . . . . . . . . . 5592 1 stop_ save_